Structure Database (LMSD)

Common Name
Glucosyl-4,4'-diaponeurosporenoate
Systematic Name
α-D-glucopyranosyl 2,6,10,15,19,23-hexamethyltetracosa-2E,4E,6E,8E,10E,12E,14E,16E,18E,22-decaenoate
Synonyms
  • alpha-D-glucopyranosyl-4,4'-diaponeurosporenoate
LM ID
LMPR0106010042
Formula
C36H50O7
Exact Mass
Calculate m/z
594.355655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Staphylococcus aureus (#1280)
Bacilli (#91061)
Pigments of Staphylococcus aureus, a series of triterpenoid carotenoids.,
J Bacteriol, 1981
Pubmed ID: 7275936

String Representations

InChiKey (Click to copy)
ZBQZCMIYCTXPBB-CMGYBGHVSA-N
InChi (Click to copy)
InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(=O)/C(/C)=C/C=C/C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/C)/C

Other Databases

PubChem CID
23724635

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 651.49
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.75
Molar Refractivity 176.92

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Created at
29th Oct 2021
Updated at
29th Oct 2021